4-(benzoyloxy)-2-[(benzoyloxy)methyl]-5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxolan-3-yl benzoate

• ChemBase编号: 181338
• 分子式: C29H23N3O9
• 平均质量: 557.50762
• 单一同位素质量: 557.14342933
• SMILES: n1(C2C(C(C(O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(=O)[nH]c(=O)cn1
• Canonical SMILES: O=c1cnn(c(=O)[nH]1)C1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C29H23N3O9/c33-22-16-30-32(29(37)31-22)25-24(41-28(36)20-14-8-3-9-15-20)23(40-27(35)19-12-6-2-7-13-19)21(39-25)17-38-26(34)18-10-4-1-5-11-18/h1-16,21,23-25H,17H2,(H,31,33,37)
• InChIKey: SRPSJMLVXZRXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzoyloxy)-2-[(benzoyloxy)methyl]-5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxolan-3-yl benzoate
• IUPAC传统名: 4-(benzoyloxy)-2-[(benzoyloxy)methyl]-5-(3,5-dioxo-4H-1,2,4-triazin-2-yl)oxolan-3-yl benzoate

登记号

• PubChem SID: 164237248
• PubChem CID: 4310690

理论计算性质

• Acid pKa: 7.781108
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.0916524
• LogD (pH = 7.4): 4.9449444
• Log P: 5.093894
• 摩尔折射率: 140.0842 cm^3
• 极化性: 54.4935 Å^3
• 极化表面积: 149.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds